2997
  -OEChem-05151816293D

 30 32  0     0  0  0  0  0  0999 V2000
   -0.8491   -4.3000    0.8044 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320    3.4958   -0.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289    1.2095   -0.7293 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    1.9420    0.7802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273   -0.3283    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    0.7315    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -0.0741   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304    0.3984    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -1.6401    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714    2.3230    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014   -1.1525   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    2.4085   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -2.6958    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586   -2.4547   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010   -0.5514   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    1.0422    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -0.8628   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853    0.7307    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -0.2218   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331   -1.8481    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563    1.2492   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    3.3140    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424    1.6457    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492   -0.9843   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1376   -3.2684   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191   -1.0402   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    1.7804    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449   -1.5974   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971    1.2284    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978   -0.4630   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14028

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AKPLHCDWDRPJGD-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
ClC1=CC=C2NC(=O)CN=C(C3=CC=CC=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)

> <INCHI_KEY>
AKPLHCDWDRPJGD-UHFFFAOYSA-N

> <FORMULA>
C15H11ClN2O

> <MOLECULAR_WEIGHT>
270.714

> <EXACT_MASS>
270.055990691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
27.40806271016683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.2120204986666656

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.299820888817013

> <JCHEM_PKA_STRONGEST_BASIC>
2.8480504744474864

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
76.69600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nordiazepam

> <JCHEM_VEBER_RULE>
0

$$$$